ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate

C25H25ClF2N4O4 — CID 58810264

About ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate (PubChem CID 58810264) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate
• PubChem CID: 58810264
• Molecular Formula: C25H25ClF2N4O4
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate
• SMILES: CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(CC(=O)OCC)cc1
• InChI: InChI=1S/C25H25ClF2N4O4/c1-3-5-10-32(16-8-6-15(7-9-16)11-23(33)36-4-2)25(35)21-14-22(31-30-21)29-24(34)17-12-19(27)20(28)13-18(17)26/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,29,30,31,34)
• InChIKey: HYKMLQAJSZPDIY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate (CID 58810264) is ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate is CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate?

The InChIKey is HYKMLQAJSZPDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-3-5-10-32(16-8-6-15(7-9-16)11-23(33)36-4-2)25(35)21-14-22(31-30-21)29-24(34)17-12-19(27)20(28)13-18(17)26/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,29,30,31,34).

What are the key properties of ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate?

ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate has a molecular weight of 518.95 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 58810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).